ioChem-BD Browse - Institute of Chemical Research of Catalonia: Browsing Browse

Browsing by Title

Jump to: 0-9 A B C D E F G H I J K L M N O P Q R S T U V W X Y Z
or enter first few letters:

Showing results 17566 to 17585 of 26235 < previous next >

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
29-Jan-2018	R	Kuniyil, Rositha	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D	6-31g(d)	-650.403651087; Eh
7-Jul-2020	R1s	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G SDD GENECP*	-9672.05337563; Eh
7-Jul-2020	R1t	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	6-31G SDD GENECP*	-9672.05725859; Eh
7-Jul-2020	R2	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G GENECP*	-347.732015551; Eh
29-Jan-2018	R_nap	Kuniyil, Rositha	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D	6-31g(d)	-803.930713522; Eh
8-Oct-2019	/Racemization/Al_Cat/BnNH2 BnNH2	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-311G(D,P)	-326.892549497; Eh
8-Oct-2019	/Racemization/Al_Cat/BnNH3 BnNH3	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-311G(D,P)	-327.364025657; Eh
8-Oct-2019	/Racemization/Al_Cat/CC_Alk CC_Alk	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-311G(D,P)	-456.399402698; Eh
8-Oct-2019	/Racemization/Al_Cat/Ensemble Ensemble	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-311G(D,P)	-783.847573025; Eh
8-Oct-2019	/Racemization/Al_Cat/EnsembleBn_OCC EnsembleBn_OCC	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-311G(D,P)	-783.847601737; Eh
8-Oct-2019	/Racemization/Al_Cat/Ep_Alk Ep_Alk	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-311G(D,P)	-267.772995968; Eh
8-Oct-2019	/Racemization/Al_Cat/From6RingTo5/Al_Cat/CO2_Insertion/TS_CC TS_CC	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-31G(D)	-2214.95562318; Eh
8-Oct-2019	/Racemization/Al_Cat/From6RingTo5/Al_Cat/CO2_Insertion/TS_CC/Next Next	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-31G(D)	-2214.94492594; Eh
8-Oct-2019	/Racemization/Al_Cat/From6RingTo5/Al_Cat/CO2_Insertion/TS_CC/TS_Ax TS_Ax	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RwB97XD	6-311G(D,P)	-2215.44947194; Eh
8-Oct-2019	/Racemization/Al_Cat/From6RingTo5/Al_Cat/CO2_Insertion/TS_CC/TS_Eq TS_Eq	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RwB97XD	6-311G(D,P)	-2215.44043036; Eh
8-Oct-2019	/Racemization/Al_Cat/From6RingTo5/Al_Cat/CO2_Insertion/TS_H/FC FC	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-311G(D,P)	-2026.91683779; Eh
8-Oct-2019	/Racemization/Al_Cat/From6RingTo5/Al_Cat/CO2_Insertion/TS_H/FC_H FC_H	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-311G(D,P)	-2026.94080460; Eh
8-Oct-2019	/Racemization/Al_Cat/From6RingTo5/Al_Cat/CO2_Insertion/TS_H/TS_FC_H TS_FC_H	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RwB97XD	6-311G(D,P)	-2026.91103706; Eh
8-Oct-2019	/Racemization/Al_Cat/From6RingTo5/Al_Cat/CO2_Insertion/TS_Insertion/After After	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-311G(D,P)	-2215.50824931; Eh
8-Oct-2019	/Racemization/Al_Cat/From6RingTo5/Al_Cat/CO2_Insertion/TS_Insertion/Before Before	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-311G(D,P)	-2215.51032479; Eh

Showing results 17566 to 17585 of 26235 < previous next >